(3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide

C40H50F2N8O8 — CID 166977603

About (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide

(3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide (PubChem CID 166977603) has the molecular formula C40H50F2N8O8 and a molecular weight of 808.88 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide
• PubChem CID: 166977603
• Molecular Formula: C40H50F2N8O8
• Molecular Weight: 808.88 g/mol
• Exact Mass: 808.37
• IUPAC Name: (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(O)[C@@H](N)CC(N)=O)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O)C(=O)CO
• InChI: InChI=1S/C40H50F2N8O8/c1-40(2,3)37(31-17-25(27-18-26(41)9-10-28(27)42)21-48(31)20-24-7-5-4-6-8-24)49(36(56)23-51)16-13-30(47-38(57)29(43)19-32(44)52)39(58)46-15-14-45-33(53)22-50-34(54)11-12-35(50)55/h4-12,17-18,21,29-30,37-38,47,51,57H,13-16,19-20,22-23,43H2,1-3H3,(H2,44,52)(H,45,53)(H,46,58)/t29-,30-,37-,38?/m0/s1
• InChIKey: ABTFHHPBBXINGB-FOFMCIFRSA-N
• XLogP: 0.42
• TPSA: 242.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.88
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide?

The IUPAC name of (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide (CID 166977603) is (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(O)[C@@H](N)CC(N)=O)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O)C(=O)CO.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide?

The InChIKey is ABTFHHPBBXINGB-FOFMCIFRSA-N. The full InChI is InChI=1S/C40H50F2N8O8/c1-40(2,3)37(31-17-25(27-18-26(41)9-10-28(27)42)21-48(31)20-24-7-5-4-6-8-24)49(36(56)23-51)16-13-30(47-38(57)29(43)19-32(44)52)39(58)46-15-14-45-33(53)22-50-34(54)11-12-35(50)55/h4-12,17-18,21,29-30,37-38,47,51,57H,13-16,19-20,22-23,43H2,1-3H3,(H2,44,52)(H,45,53)(H,46,58)/t29-,30-,37-,38?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide?

(3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide has a molecular weight of 808.88 g/mol, XLogP of 0.42, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-4-hydroxybutanamide is sourced from PubChem (CID 166977603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).